2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene

C97H148N24O27 — CID 155802117

About 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene

2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene (PubChem CID 155802117) has the molecular formula C97H148N24O27 and a molecular weight of 2082.39 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene
• PubChem CID: 155802117
• Molecular Formula: C97H148N24O27
• Molecular Weight: 2082.39 g/mol
• Exact Mass: 2081.09
• IUPAC Name: 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene
• SMILES: CC=C(C)C.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C92H138N24O27.C5H10/c1-12-47(8)75-91(142)111-65(42-117)87(138)102-48(9)78(129)112-66(43-118)92(143)116-27-19-25-67(116)88(139)110-61(31-51-35-95-55-22-15-13-20-53(51)55)79(130)98-39-70(123)104-63(33-68(94)121)80(131)99-41-73(126)114-76(49(10)119)89(140)101-40-71(124)103-58(28-44(2)3)82(133)109-64(34-74(127)128)85(136)108-62(32-52-36-96-56-23-16-14-21-54(52)56)84(135)105-57(24-17-18-26-93)81(132)106-59(29-45(4)5)83(134)107-60(30-46(6)7)86(137)115-77(50(11)120)90(141)100-37-69(122)97-38-72(125)113-75;1-4-5(2)3/h13-16,20-23,35-36,44-50,57-67,75-77,95-96,117-120H,12,17-19,24-34,37-43,93H2,1-11H3,(H2,94,121)(H,97,122)(H,98,130)(H,99,131)(H,100,141)(H,101,140)(H,102,138)(H,103,124)(H,104,123)(H,105,135)(H,106,132)(H,107,134)(H,108,136)(H,109,133)(H,110,139)(H,111,142)(H,112,129)(H,113,125)(H,114,126)(H,115,137)(H,127,128);4H,1-3H3/t47-,48-,49+,50+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,75-,76-,77-;/m0./s1
• InChIKey: ITMKNOSOIPQAMC-SMFJBORESA-N
• XLogP: -6.79
• TPSA: 792.12 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.39
LogP ≤ 5	-6.79
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene?

The IUPAC name of 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene (CID 155802117) is 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene.

What is the SMILES notation for 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene?

The canonical SMILES for 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene is CC=C(C)C.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O.

What is the InChIKey of 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene?

The InChIKey is ITMKNOSOIPQAMC-SMFJBORESA-N. The full InChI is InChI=1S/C92H138N24O27.C5H10/c1-12-47(8)75-91(142)111-65(42-117)87(138)102-48(9)78(129)112-66(43-118)92(143)116-27-19-25-67(116)88(139)110-61(31-51-35-95-55-22-15-13-20-53(51)55)79(130)98-39-70(123)104-63(33-68(94)121)80(131)99-41-73(126)114-76(49(10)119)89(140)101-40-71(124)103-58(28-44(2)3)82(133)109-64(34-74(127)128)85(136)108-62(32-52-36-96-56-23-16-14-21-54(52)56)84(135)105-57(24-17-18-26-93)81(132)106-59(29-45(4)5)83(134)107-60(30-46(6)7)86(137)115-77(50(11)120)90(141)100-37-69(122)97-38-72(125)113-75;1-4-5(2)3/h13-16,20-23,35-36,44-50,57-67,75-77,95-96,117-120H,12,17-19,24-34,37-43,93H2,1-11H3,(H2,94,121)(H,97,122)(H,98,130)(H,99,131)(H,100,141)(H,101,140)(H,102,138)(H,103,124)(H,104,123)(H,105,135)(H,106,132)(H,107,134)(H,108,136)(H,109,133)(H,110,139)(H,111,142)(H,112,129)(H,113,125)(H,114,126)(H,115,137)(H,127,128);4H,1-3H3/t47-,48-,49+,50+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,75-,76-,77-;/m0./s1.

What are the key properties of 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene?

2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene has a molecular weight of 2082.39 g/mol, XLogP of -6.79, 24 rotatable bonds, 28 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene is sourced from PubChem (CID 155802117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).